4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid

C15H16N4O2 — CID 82199961

IUPAC4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid
SMILESCCC(CC)c1c(C#N)nnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H16N4O2/c1-3-10(4-2)14-13(9-16)17-18-19(14)12-7-5-11(6-8-12)15(20)21/h5-8,10H,3-4H2,1-2H3,(H,20,21)
InChIKeyRAXOJBZZRGVPDV-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.74
Rot. Bonds5

About 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid

4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid (PubChem CID 82199961) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid
PubChem CID82199961
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid
SMILESCCC(CC)c1c(C#N)nnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H16N4O2/c1-3-10(4-2)14-13(9-16)17-18-19(14)12-7-5-11(6-8-12)15(20)21/h5-8,10H,3-4H2,1-2H3,(H,20,21)
InChIKeyRAXOJBZZRGVPDV-UHFFFAOYSA-N
XLogP2.74
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-pentan-3-yl-1-phenyltriazole-4-carbonitrile
CID 82200130
1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82196745
4-(4-cyano-5-methyltriazol-1-yl)benzamide
CID 82195267
1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82195204
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199585
1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82198943
4-(3-cyanoindazol-1-yl)benzoic acid
CID 16678790
propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate
CID 82200518
1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile
CID 82221567
1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
CID 82198355
4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid (CID 82199961) is 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid is CCC(CC)c1c(C#N)nnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid?
The InChIKey is RAXOJBZZRGVPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-10(4-2)14-13(9-16)17-18-19(14)12-7-5-11(6-8-12)15(20)21/h5-8,10H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid?
4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid is sourced from PubChem (CID 82199961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).